CID 64449273

1344045-75-5

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC1=C(C=NN1CC2=CC=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C13H14N2O3/c1-9-12(13(16)17)7-14-15(9)8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
BBBMQQSAIQNHDX-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 153.9
[M+Na]+ 269.089668 163.0
[M-H]- 245.093174 157.5
[M+NH4]+ 264.134273 169.9
[M+K]+ 285.063608 160.0
[M+H-H2O]+ 229.097710 146.0
[M+HCOO]- 291.098651 175.1
[M+CH3COO]- 305.114301 191.3
[M+Na-2H]- 267.075116 156.3
[M]+ 246.09990142 156.8
[M]- 246.10099858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.